2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide

C32H25ClN8O4S — CID 89376895

IUPAC2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1cc(N(C(C)C#N)C(C)C#N)ccc1/N=C(\C(=O)Nc1cc(NC=O)ccc1Cl)c1nc2occc2c(=O)n1-c1ccsc1
InChIInChI=1S/C32H25ClN8O4S/c1-18-12-22(40(19(2)14-34)20(3)15-35)5-7-26(18)37-28(30(43)38-27-13-21(36-17-42)4-6-25(27)33)29-39-31-24(8-10-45-31)32(44)41(29)23-9-11-46-16-23/h4-13,16-17,19-20H,1-3H3,(H,36,42)(H,38,43)/b37-28-
InChIKeyURDIOLQBWITUSD-FSUXQIQLSA-N
MW653.12 g/mol
LogP5.96
Rot. Bonds10

About 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide

2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide (PubChem CID 89376895) has the molecular formula C32H25ClN8O4S and a molecular weight of 653.12 g/mol. Its IUPAC name is 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide
PubChem CID89376895
Molecular FormulaC32H25ClN8O4S
Molecular Weight653.12 g/mol
Exact Mass652.14
IUPAC Name2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1cc(N(C(C)C#N)C(C)C#N)ccc1/N=C(\C(=O)Nc1cc(NC=O)ccc1Cl)c1nc2occc2c(=O)n1-c1ccsc1
InChIInChI=1S/C32H25ClN8O4S/c1-18-12-22(40(19(2)14-34)20(3)15-35)5-7-26(18)37-28(30(43)38-27-13-21(36-17-42)4-6-25(27)33)29-39-31-24(8-10-45-31)32(44)41(29)23-9-11-46-16-23/h4-13,16-17,19-20H,1-3H3,(H,36,42)(H,38,43)/b37-28-
InChIKeyURDIOLQBWITUSD-FSUXQIQLSA-N
XLogP5.96
TPSA169.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.12
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide?
The IUPAC name of 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide (CID 89376895) is 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide is Cc1cc(N(C(C)C#N)C(C)C#N)ccc1/N=C(\C(=O)Nc1cc(NC=O)ccc1Cl)c1nc2occc2c(=O)n1-c1ccsc1.
What is the InChIKey of 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide?
The InChIKey is URDIOLQBWITUSD-FSUXQIQLSA-N. The full InChI is InChI=1S/C32H25ClN8O4S/c1-18-12-22(40(19(2)14-34)20(3)15-35)5-7-26(18)37-28(30(43)38-27-13-21(36-17-42)4-6-25(27)33)29-39-31-24(8-10-45-31)32(44)41(29)23-9-11-46-16-23/h4-13,16-17,19-20H,1-3H3,(H,36,42)(H,38,43)/b37-28-.
What are the key properties of 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide?
2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide has a molecular weight of 653.12 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1-cyanoethyl)amino]-2-methylphenyl]imino-N-(2-chloro-5-formamidophenyl)-2-(4-oxo-3-thiophen-3-ylfuro[2,3-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 89376895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).